# First-Principle Study of Adsorption and Desorption of Chlorine on Cu(111) Surface. Does Chlorine or Copper Chloride Desorb?

## TL;DR

This study uses first-principles calculations to analyze chlorine interactions with Cu(111), revealing that chlorine monolayers predominantly desorb as CuCl molecules from step edges.

## Contribution

It provides a detailed first-principles analysis of chlorine adsorption, diffusion, and desorption pathways on Cu(111), identifying CuCl desorption as the main process.

## Key findings

- Chlorine monolayers desorb as CuCl molecules.
- Desorption pathways vary with coverage and species.
- CuCl desorption occurs mainly from step edges.

## Abstract

First-principle density-functional calculations have been applied to study the interaction of molecular chlorine with the (111) plane of copper. Using transition-state search method, we considered the elementary processes (Cl$_2$ dissociation, adsorption, diffusion, association and desorption) on the chlorinated Cu(111) surface. A systematic study of possible desorption pathways has been carried out for different species (Cl, Cl$_2$, CuCl, CuCl$_2$, and Cu) at various chlorine coverage. As a result, we concluded that chlorine monolayer irrespective of the coverage desorbs in the form of CuCl molecules from step edges.